FMO DATABASE

FMODB ID: 8994Y

Calculation Name: 5J98-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: B

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3511622.266677
FMO2-HF: Nuclear repulsion	3406347.569676
FMO2-HF: Total energy	-105274.697001
FMO2-MP2: Total energy	-105577.059783

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.246	1.454	5.001	-4.634	-6.068	-0.031

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	ARG	1	0.759	0.875	3.551	2.139	5.565	-0.017	-1.811	-1.599	0.002
4	B	4	PRO	0	-0.057	-0.023	4.458	-0.621	-0.525	-0.001	-0.014	-0.080	0.000
5	B	5	GLU	-1	-0.868	-0.936	5.107	-1.780	-1.669	-0.001	-0.012	-0.098	0.000
6	B	6	GLY	0	-0.013	-0.016	2.120	-1.583	-1.233	2.238	-1.344	-1.244	0.001
7	B	7	SER	0	-0.023	-0.037	2.429	-4.431	-2.756	2.783	-1.443	-3.016	-0.034
8	B	8	GLU	-1	-0.839	-0.900	4.827	-0.801	-0.759	-0.001	-0.010	-0.031	0.000
9	B	9	GLU	-1	-0.942	-0.965	8.070	1.050	1.050	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.757	0.871	10.350	-0.491	-0.491	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.003	-0.009	13.941	0.066	0.066	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.009	-0.008	16.640	-0.041	-0.041	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.037	-0.012	20.238	0.013	0.013	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.066	-0.045	23.090	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	15	SER	0	0.017	-0.027	26.695	0.010	0.010	0.000	0.000	0.000	0.000
16	B	16	ASN	0	-0.032	-0.020	27.207	0.002	0.002	0.000	0.000	0.000	0.000
17	B	17	VAL	0	-0.019	0.006	23.284	0.009	0.009	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.017	-0.004	18.568	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.026	-0.004	18.271	0.029	0.029	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.041	0.030	14.121	-0.082	-0.082	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.794	-0.852	13.379	0.442	0.442	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.008	-0.018	8.684	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.003	0.004	10.230	-0.099	-0.099	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.009	-0.009	12.755	-0.123	-0.123	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.816	-0.884	15.746	0.354	0.354	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.045	0.004	18.991	-0.048	-0.048	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.003	-0.031	21.573	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.799	-0.889	25.037	0.141	0.141	0.000	0.000	0.000	0.000
29	B	29	ILE	0	-0.068	-0.043	28.843	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.019	0.007	32.002	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.024	-0.019	34.645	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.950	0.972	36.433	-0.051	-0.051	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.751	-0.858	32.824	0.088	0.088	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.098	-0.079	37.359	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.064	0.040	40.004	0.002	0.002	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.014	0.008	41.528	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.008	-0.019	44.574	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	38	TRP	0	0.046	-0.003	48.235	0.000	0.000	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.759	-0.855	45.384	0.057	0.057	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.948	0.969	47.203	-0.037	-0.037	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.033	-0.006	51.215	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	ALA	0	-0.034	-0.013	51.416	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.010	-0.012	51.718	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	SER	0	0.012	0.008	53.709	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	GLU	-1	-0.819	-0.860	51.150	0.052	0.052	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.023	-0.023	49.213	0.001	0.001	0.000	0.000	0.000	0.000
47	B	47	SER	0	-0.009	-0.007	46.553	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.771	-0.826	44.288	0.054	0.054	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.862	-0.961	40.274	0.062	0.062	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.059	-0.055	38.707	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	PRO	0	0.067	0.037	35.015	0.008	0.008	0.000	0.000	0.000	0.000
52	B	52	MET	0	0.021	0.001	31.588	0.009	0.009	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.039	-0.001	32.795	0.007	0.007	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.003	-0.012	33.208	0.009	0.009	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.810	-0.880	30.042	0.118	0.118	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.859	0.936	28.406	-0.150	-0.150	0.000	0.000	0.000	0.000
57	B	57	TRP	0	0.040	0.022	23.807	0.012	0.012	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.058	-0.019	26.511	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	PHE	0	0.013	0.014	23.498	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	TRP	0	-0.028	-0.025	25.791	-0.028	-0.028	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.887	0.919	26.820	-0.261	-0.261	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.024	0.007	22.598	0.014	0.014	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.067	-0.035	24.403	-0.033	-0.033	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.924	0.973	23.593	-0.400	-0.400	0.000	0.000	0.000	0.000
65	B	65	TRP	0	-0.028	-0.020	21.184	-0.065	-0.065	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.776	-0.880	23.559	0.453	0.453	0.000	0.000	0.000	0.000
67	B	67	VAL	0	-0.014	-0.009	23.582	-0.028	-0.028	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.077	-0.053	26.179	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.843	-0.901	28.669	0.273	0.273	0.000	0.000	0.000	0.000
70	B	70	SER	0	0.027	0.025	26.666	0.009	0.009	0.000	0.000	0.000	0.000
71	B	71	ALA	0	-0.001	-0.006	28.697	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.000	-0.013	30.614	0.005	0.005	0.000	0.000	0.000	0.000
73	B	73	GLY	0	0.022	0.014	31.256	-0.015	-0.015	0.000	0.000	0.000	0.000
74	B	74	LYS	1	0.753	0.878	29.767	-0.302	-0.302	0.000	0.000	0.000	0.000
75	B	75	MET	0	-0.009	-0.015	30.291	0.012	0.012	0.000	0.000	0.000	0.000
76	B	76	LEU	0	-0.022	0.002	25.474	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.000	-0.006	28.185	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.055	0.040	30.924	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.816	-0.877	32.871	0.204	0.204	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.831	0.906	35.625	-0.135	-0.135	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.011	0.023	31.878	0.006	0.006	0.000	0.000	0.000	0.000
82	B	82	PRO	0	0.015	0.003	35.638	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.070	-0.060	36.483	0.012	0.012	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.004	-0.036	35.576	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	85	TRP	0	-0.012	-0.001	30.178	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.024	-0.005	34.150	0.002	0.002	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.066	-0.044	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.031	0.011	30.445	0.004	0.004	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.786	-0.849	35.069	0.166	0.166	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.007	0.001	36.762	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	91	ASN	0	0.003	0.002	39.597	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.040	0.006	41.849	0.005	0.005	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.018	-0.001	43.238	0.004	0.004	0.000	0.000	0.000	0.000
94	B	94	ASN	0	-0.030	-0.020	40.921	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ILE	0	0.014	0.011	42.576	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.012	0.009	40.816	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ARG	1	0.810	0.886	37.923	-0.155	-0.155	0.000	0.000	0.000	0.000
98	B	98	TYR	0	-0.007	-0.023	39.855	0.008	0.008	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.016	-0.031	40.421	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	100	ASN	0	-0.039	-0.009	37.128	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.030	0.029	32.962	0.005	0.005	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.035	0.018	32.804	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	103	ASN	0	0.033	0.009	30.567	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	104	PHE	0	0.037	-0.010	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.000	0.021	37.742	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	106	PRO	0	0.012	0.005	39.181	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	107	PHE	0	0.044	0.002	37.774	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	108	ASN	0	-0.026	-0.015	42.879	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.007	0.011	44.799	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	110	HIS	0	0.007	0.009	45.389	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	111	GLN	0	0.029	0.023	46.986	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	TYR	0	-0.049	-0.037	47.462	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	MET	0	0.018	0.023	38.658	0.000	0.000	0.000	0.000	0.000	0.000
114	B	114	ARG	1	0.773	0.879	40.328	-0.073	-0.073	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.012	0.012	37.016	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.817	-0.886	35.892	0.089	0.089	0.000	0.000	0.000	0.000
117	B	117	PHE	0	0.009	-0.019	32.783	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.841	-0.915	27.959	0.132	0.132	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.012	-0.002	26.780	0.004	0.004	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.790	0.891	19.604	-0.323	-0.323	0.000	0.000	0.000	0.000
121	B	121	ILE	0	-0.044	-0.031	21.363	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	TYR	0	-0.024	-0.035	17.207	0.022	0.022	0.000	0.000	0.000	0.000
123	B	123	VAL	0	0.018	-0.004	16.690	-0.047	-0.047	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.008	0.004	12.283	-0.081	-0.081	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.007	0.006	13.170	0.011	0.011	0.000	0.000	0.000	0.000
126	B	126	ASN	0	-0.007	-0.011	10.516	0.191	0.191	0.000	0.000	0.000	0.000
127	B	127	ASP	-1	-0.835	-0.925	8.172	2.464	2.464	0.000	0.000	0.000	0.000
128	B	128	PHE	0	-0.072	-0.027	10.828	-0.300	-0.300	0.000	0.000	0.000	0.000
129	B	129	VAL	0	-0.060	-0.029	14.629	-0.144	-0.144	0.000	0.000	0.000	0.000
130	B	130	SER	0	-0.017	-0.006	16.388	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.044	0.012	19.035	-0.023	-0.023	0.000	0.000	0.000	0.000
132	B	132	TRP	0	-0.016	-0.025	20.494	0.041	0.041	0.000	0.000	0.000	0.000
133	B	133	LEU	0	0.003	0.017	21.595	-0.032	-0.032	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.032	-0.015	24.107	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	MET	0	-0.002	0.020	25.088	0.006	0.006	0.000	0.000	0.000	0.000
136	B	136	ALA	0	0.015	0.001	27.520	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	137	PHE	0	0.003	-0.005	31.022	0.004	0.004	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.012	0.009	34.075	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	139	TYR	0	-0.001	-0.018	37.771	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	GLN	0	0.003	-0.040	40.275	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.046	0.023	40.849	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.016	-0.015	41.872	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.923	-0.938	43.782	0.095	0.095	0.000	0.000	0.000	0.000
144	B	144	MET	0	-0.035	-0.001	43.731	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.037	0.007	46.738	0.004	0.004	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.793	-0.863	45.892	0.106	0.106	0.000	0.000	0.000	0.000
147	B	147	TYR	0	0.009	-0.007	39.289	0.006	0.006	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.932	0.939	41.727	-0.114	-0.114	0.000	0.000	0.000	0.000
149	B	149	LEU	0	-0.021	-0.006	42.171	0.005	0.005	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.829	0.867	39.937	-0.107	-0.107	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.894	0.938	37.339	-0.165	-0.165	0.000	0.000	0.000	0.000
152	B	152	ASN	0	0.008	0.034	36.330	0.013	0.013	0.000	0.000	0.000	0.000
153	B	153	PRO	0	0.102	0.053	32.013	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.014	-0.012	33.279	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.021	-0.005	35.494	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	156	LEU	0	0.017	0.001	31.439	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	157	MET	0	-0.054	-0.017	28.641	0.003	0.003	0.000	0.000	0.000	0.000
158	B	158	GLN	0	-0.109	-0.061	32.919	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	159	MET	0	-0.045	0.017	34.353	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	160	PRO	0	0.013	0.031	32.977	0.007	0.007	0.000	0.000	0.000	0.000
161	B	161	HIS	1	0.825	0.885	28.253	-0.180	-0.180	0.000	0.000	0.000	0.000
162	B	162	VAL	0	0.020	0.033	24.314	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.027	-0.033	23.229	0.002	0.002	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.029	0.019	17.875	0.006	0.006	0.000	0.000	0.000	0.000
165	B	165	ASN	0	0.019	0.021	17.696	0.010	0.010	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.001	-0.016	16.562	0.077	0.077	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.018	0.001	14.996	0.125	0.125	0.000	0.000	0.000	0.000
168	B	168	ALA	0	-0.063	-0.035	12.928	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.003	0.012	11.204	0.046	0.046	0.000	0.000	0.000	0.000
170	B	170	ASN	0	-0.040	-0.015	13.311	0.027	0.027	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.721	-0.842	13.394	0.755	0.755	0.000	0.000	0.000	0.000
172	B	172	ALA	0	0.006	-0.007	17.292	-0.045	-0.045	0.000	0.000	0.000	0.000
173	B	173	THR	0	0.003	-0.018	21.023	0.007	0.007	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.018	-0.007	24.137	-0.020	-0.020	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.871	0.924	27.818	-0.106	-0.106	0.000	0.000	0.000	0.000
176	B	176	ILE	0	-0.019	-0.022	30.536	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	177	PRO	0	0.020	0.018	33.965	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	178	TYR	0	-0.019	-0.021	36.776	0.005	0.005	0.000	0.000	0.000	0.000
179	B	179	ARG	1	0.821	0.909	39.928	-0.087	-0.087	0.000	0.000	0.000	0.000
180	B	180	TYR	0	0.067	0.032	42.200	0.004	0.004	0.000	0.000	0.000	0.000
181	B	181	VAL	0	-0.026	-0.009	44.983	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.923	0.970	47.866	-0.083	-0.083	0.000	0.000	0.000	0.000
183	B	183	PRO	0	0.024	0.015	47.232	0.004	0.004	0.000	0.000	0.000	0.000
184	B	184	PHE	0	0.023	0.012	45.988	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	MET	0	-0.020	0.009	40.214	0.002	0.002	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.874	0.942	45.937	-0.079	-0.079	0.000	0.000	0.000	0.000
187	B	187	CYS	0	0.009	0.000	44.456	0.007	0.007	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.840	0.940	44.841	-0.082	-0.082	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.832	-0.879	47.597	0.092	0.092	0.000	0.000	0.000	0.000
190	B	190	ILE	0	0.009	0.006	50.115	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.027	-0.023	53.109	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	ARG	1	0.886	0.927	51.931	-0.085	-0.085	0.000	0.000	0.000	0.000
193	B	193	GLY	0	-0.013	-0.011	56.736	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.814	-0.897	60.078	0.055	0.055	0.000	0.000	0.000	0.000
195	B	195	ASN	0	-0.044	-0.031	63.530	0.002	0.002	0.000	0.000	0.000	0.000
196	B	196	LEU	0	-0.045	-0.017	65.964	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	197	ILE	0	-0.001	0.019	61.348	0.001	0.001	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.015	-0.034	57.660	0.002	0.002	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.045	0.036	57.365	0.002	0.002	0.000	0.000	0.000	0.000
200	B	200	VAL	0	-0.002	-0.006	52.340	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.061	-0.041	48.875	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	202	GLU	-1	-0.788	-0.855	45.050	0.122	0.122	0.000	0.000	0.000	0.000
203	B	203	PRO	0	0.007	0.008	44.361	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.005	-0.005	40.219	0.006	0.006	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.032	-0.022	40.598	0.012	0.012	0.000	0.000	0.000	0.000
206	B	206	MET	0	0.012	0.021	37.585	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	207	GLY	0	0.005	0.003	39.268	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	208	VAL	0	-0.069	-0.013	36.221	0.003	0.003	0.000	0.000	0.000	0.000
209	B	209	LEU	0	0.001	0.012	29.679	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	210	PHE	0	-0.002	-0.020	31.987	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	211	VAL	0	0.030	0.001	25.552	0.008	0.008	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.808	-0.924	28.149	0.223	0.223	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.018	0.008	26.363	0.022	0.022	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.012	0.005	25.902	-0.026	-0.026	0.000	0.000	0.000	0.000
215	B	215	ILE	0	-0.014	-0.025	24.350	-0.023	-0.023	0.000	0.000	0.000	0.000
216	B	216	PRO	0	-0.034	-0.015	24.808	0.032	0.032	0.000	0.000	0.000	0.000
217	B	217	PHE	0	0.044	0.011	18.538	0.002	0.002	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.886	0.949	21.586	-0.417	-0.417	0.000	0.000	0.000	0.000
219	B	219	THR	0	0.030	0.007	18.675	0.051	0.051	0.000	0.000	0.000	0.000
220	B	220	SER	0	0.028	0.017	19.205	-0.088	-0.088	0.000	0.000	0.000	0.000
221	B	221	ALA	0	0.053	0.010	20.954	0.005	0.005	0.000	0.000	0.000	0.000
222	B	222	ALA	0	0.005	0.017	20.397	-0.026	-0.026	0.000	0.000	0.000	0.000
223	B	223	SER	0	0.013	0.007	21.820	0.048	0.048	0.000	0.000	0.000	0.000
224	B	224	SER	0	0.031	0.003	18.977	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	225	ALA	0	0.008	0.029	17.522	0.078	0.078	0.000	0.000	0.000	0.000
226	B	226	PRO	0	0.064	0.016	15.425	-0.096	-0.096	0.000	0.000	0.000	0.000
227	B	227	LYS	1	0.834	0.921	18.702	-0.549	-0.549	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.006	0.000	20.808	-0.074	-0.074	0.000	0.000	0.000	0.000
229	B	229	LEU	0	-0.026	0.002	16.773	0.085	0.085	0.000	0.000	0.000	0.000
230	B	230	ASP	-1	-0.860	-0.938	18.959	0.497	0.497	0.000	0.000	0.000	0.000
231	B	231	VAL	0	-0.030	-0.010	19.368	0.063	0.063	0.000	0.000	0.000	0.000
232	B	232	SER	0	0.018	0.012	20.533	-0.061	-0.061	0.000	0.000	0.000	0.000
233	B	233	LEU	0	-0.025	-0.004	22.027	0.006	0.006	0.000	0.000	0.000	0.000
234	B	234	PHE	0	0.041	0.013	20.721	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	VAL	0	-0.026	-0.012	24.958	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.855	0.944	27.821	-0.131	-0.131	0.000	0.000	0.000	0.000
237	B	237	MET	0	-0.075	-0.047	30.124	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	THR	0	0.001	-0.005	31.463	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	239	ASN	0	-0.062	-0.035	33.687	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	240	ALA	0	-0.025	-0.011	36.988	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.850	0.932	38.834	-0.061	-0.061	0.000	0.000	0.000	0.000
242	B	242	PHE	0	-0.013	-0.025	39.112	0.006	0.006	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.025	-0.026	44.912	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.004	-0.005	48.757	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	MET	0	0.007	-0.002	48.762	0.003	0.003	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.073	-0.039	49.913	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	ASP	-1	-0.782	-0.888	50.541	0.069	0.069	0.000	0.000	0.000	0.000
248	B	248	GLY	0	-0.038	-0.013	48.471	0.002	0.002	0.000	0.000	0.000	0.000
249	B	249	SER	0	-0.064	-0.060	49.206	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	ILE	0	-0.058	-0.012	51.943	0.000	0.000	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.002	0.003	50.961	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.015	0.011	49.980	0.003	0.003	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.009	-0.008	43.685	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.013	-0.029	47.498	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.901	0.945	43.318	-0.137	-0.137	0.000	0.000	0.000	0.000
256	B	256	PRO	0	0.018	0.021	41.065	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	257	ILE	0	-0.005	-0.003	43.728	0.004	0.004	0.000	0.000	0.000	0.000
258	B	258	ALA	0	0.028	0.021	41.173	0.002	0.002	0.000	0.000	0.000	0.000
259	B	259	LEU	0	0.038	0.035	38.273	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.041	-0.020	40.757	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)